Molecule card · MolClass #30703
49667479
49667479: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49667479Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30703
- InChIKey
- LYRHKHXPDLTBIP-QPJJXVBHSA-N
- Canonical SMILES
- Oc3ccc(C=Cc1ccc2cccc(O)c2(n1))cc3Br
- Standard InChI
- InChI=1S/C17H12BrNO2/c18-14-10-11(5-9-15(14)20)4-7-13-8-6-12-2-1-3-16(21)17(12)19-13/h1-10,20-21H/b7-4+
- Stored Murcko scaffold
- n1c(C=Cc2ccccc2)ccc3ccccc13
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.412
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 49667479